Vibrational Frequencies calculated at CCSD/6-311+G(3df,2p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3549 |
3347 |
0.54 |
|
|
|
| 2 |
A' |
3100 |
2924 |
30.86 |
|
|
|
| 3 |
A' |
3021 |
2849 |
70.24 |
|
|
|
| 4 |
A' |
1683 |
1587 |
23.07 |
|
|
|
| 5 |
A' |
1527 |
1440 |
5.70 |
|
|
|
| 6 |
A' |
1484 |
1400 |
2.02 |
|
|
|
| 7 |
A' |
1193 |
1125 |
7.58 |
|
|
|
| 8 |
A' |
1086 |
1024 |
12.15 |
|
|
|
| 9 |
A' |
859 |
810 |
137.44 |
|
|
|
| 10 |
A" |
3630 |
3423 |
2.06 |
|
|
|
| 11 |
A" |
3136 |
2957 |
27.51 |
|
|
|
| 12 |
A" |
1545 |
1457 |
4.18 |
|
|
|
| 13 |
A" |
1367 |
1289 |
0.04 |
|
|
|
| 14 |
A" |
985 |
929 |
0.00 |
|
|
|
| 15 |
A" |
299 |
282 |
32.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14230.5 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 13420.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.